3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide

C12H12N2O2 — CID 2749161

IUPAC3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C12H12N2O2/c13-11(15)7-5-9-1-2-10(4-3-9)6-8-12(14)16/h1-8H,(H2,13,15)(H2,14,16)
InChIKeyAFGDLMRJXDHYSE-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.68
Rot. Bonds4

About 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide

3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide (PubChem CID 2749161) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
PubChem CID2749161
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C12H12N2O2/c13-11(15)7-5-9-1-2-10(4-3-9)6-8-12(14)16/h1-8H,(H2,13,15)(H2,14,16)
InChIKeyAFGDLMRJXDHYSE-UHFFFAOYSA-N
XLogP0.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
CID 88913216
CID 88913216
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
acetic acid;3-(4-acetylphenyl)prop-2-enamide
CID 175181173
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
(E)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]prop-2-enamide
CID 89009479
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
CID 169482522
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide (CID 2749161) is 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide is NC(=O)C=Cc1ccc(C=CC(N)=O)cc1.
What is the InChIKey of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide?
The InChIKey is AFGDLMRJXDHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-11(15)7-5-9-1-2-10(4-3-9)6-8-12(14)16/h1-8H,(H2,13,15)(H2,14,16).
What are the key properties of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide?
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide has a molecular weight of 216.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2749161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).